MMsINC Database Search


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MMsINC code: MMs01576442

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H19NO6/c1-14-8-9-16-15(12-21(26)30-19(16)11-14)13-29-20(25)7-4-10-24-22(27)17-5-2-3-6-18(17)23(24)28/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3437 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.09056	SlogP: 2.91702	Reactive groups: 1

Topological Properties
Globularity: 0.0246929	Sterimol/B1: 2.53092	Sterimol/B2: 3.99438	Sterimol/B3: 4.00014
Sterimol/B4: 7.80454	Sterimol/L: 21.9693

Surface and Volume Properties
Accessible surface: 693.492	Positive charged surface: 391.632	Negative charged surface: 301.86	Volume: 369.5
Hydrophobic surface: 511.939	Hydrophilic surface: 181.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.